391 research outputs found
ADI splitting schemes for a fourth-order nonlinear partial differential equation from image processing
We present directional operator splitting schemes for the numerical solution of a fourth-order, nonlinear partial differential evolution equation which arises in image processing. This equation constitutes the Hâ1-gradient flow of the total variation and represents a prototype of higher-order equations of similar type which are popular in imaging for denoising, deblurring and inpainting problems. The efficient numerical solution of this equation is very challenging due to the stiffness of most numerical schemes. We show that the combination of directional splitting schemes with implicit time-stepping provides a stable and computationally cheap numerical realisation of the equation
Phase-Field Formulation for Quantitative Modeling of Alloy Solidification
A phase-field formulation is introduced to simulate quantitatively
microstructural pattern formation in alloys. The thin-interface limit of this
formulation yields a much less stringent restriction on the choice of interface
thickness than previous formulations and permits to eliminate non-equilibrium
effects at the interface. Dendrite growth simulations with vanishing solid
diffusivity show that both the interface evolution and the solute profile in
the solid are well resolved
Stress-driven phase transformation and the roughening of solid-solid interfaces
The application of stress to multiphase solid-liquid systems often results in
morphological instabilities. Here we propose a solid-solid phase transformation
model for roughening instability in the interface between two porous materials
with different porosities under normal compression stresses. This instability
is triggered by a finite jump in the free energy density across the interface,
and it leads to the formation of finger-like structures aligned with the
principal direction of compaction. The model is proposed as an explanation for
the roughening of stylolites - irregular interfaces associated with the
compaction of sedimentary rocks that fluctuate about a plane perpendicular to
the principal direction of compaction.Comment: (4 pages, 4 figures
A combined first and second order variational approach for image reconstruction
In this paper we study a variational problem in the space of functions of
bounded Hessian. Our model constitutes a straightforward higher-order extension
of the well known ROF functional (total variation minimisation) to which we add
a non-smooth second order regulariser. It combines convex functions of the
total variation and the total variation of the first derivatives. In what
follows, we prove existence and uniqueness of minimisers of the combined model
and present the numerical solution of the corresponding discretised problem by
employing the split Bregman method. The paper is furnished with applications of
our model to image denoising, deblurring as well as image inpainting. The
obtained numerical results are compared with results obtained from total
generalised variation (TGV), infimal convolution and Euler's elastica, three
other state of the art higher-order models. The numerical discussion confirms
that the proposed higher-order model competes with models of its kind in
avoiding the creation of undesirable artifacts and blocky-like structures in
the reconstructed images -- a known disadvantage of the ROF model -- while
being simple and efficiently numerically solvable.Comment: 34 pages, 89 figure
Variational Methods for Biomolecular Modeling
Structure, function and dynamics of many biomolecular systems can be
characterized by the energetic variational principle and the corresponding
systems of partial differential equations (PDEs). This principle allows us to
focus on the identification of essential energetic components, the optimal
parametrization of energies, and the efficient computational implementation of
energy variation or minimization. Given the fact that complex biomolecular
systems are structurally non-uniform and their interactions occur through
contact interfaces, their free energies are associated with various interfaces
as well, such as solute-solvent interface, molecular binding interface, lipid
domain interface, and membrane surfaces. This fact motivates the inclusion of
interface geometry, particular its curvatures, to the parametrization of free
energies. Applications of such interface geometry based energetic variational
principles are illustrated through three concrete topics: the multiscale
modeling of biomolecular electrostatics and solvation that includes the
curvature energy of the molecular surface, the formation of microdomains on
lipid membrane due to the geometric and molecular mechanics at the lipid
interface, and the mean curvature driven protein localization on membrane
surfaces. By further implicitly representing the interface using a phase field
function over the entire domain, one can simulate the dynamics of the interface
and the corresponding energy variation by evolving the phase field function,
achieving significant reduction of the number of degrees of freedom and
computational complexity. Strategies for improving the efficiency of
computational implementations and for extending applications to coarse-graining
or multiscale molecular simulations are outlined.Comment: 36 page
Review of Topology Optimisation Refinement Processes for Sheet Metal Manufacturing in the Automotive Industry
Level-Set Variational Implicit-Solvent Modeling of Biomolecules with the Coulomb-Field Approximation
Central in the variational implicit-solvent model (VISM) [Dzubiella, Swanson, and McCammon Phys. Rev. Lett.2006, 96, 087802 and J. Chem. Phys.2006, 124, 084905] of molecular solvation is a mean-field free-energy functional of all possible soluteâsolvent interfaces or dielectric boundaries. Such a functional can be minimized numerically by a level-set method to determine stable equilibrium conformations and solvation free energies. Applications to nonpolar systems have shown that the level-set VISM is efficient and leads to qualitatively and often quantitatively correct results. In particular, it is capable of capturing capillary evaporation in hydrophobic confinement and corresponding multiple equilibrium states as found in molecular dynamics (MD) simulations. In this work, we introduce into the VISM the Coulomb-field approximation of the electrostatic free energy. Such an approximation is a volume integral over an arbitrary shaped solvent region, requiring no solutions to any partial differential equations. With this approximation, we obtain the effective boundary force and use it as the ânormal velocityâ in the level-set relaxation. We test the new approach by calculating solvation free energies and potentials of mean force for small and large molecules, including the two-domain protein BphC. Our results reveal the importance of coupling polar and nonpolar interactions in the underlying molecular systems. In particular, dehydration near the domain interface of BphC subunits is found to be highly sensitive to local electrostatic potentials as seen in previous MD simulations. This is a first step toward capturing the complex protein dehydration process by an implicit-solvent approach
Multidimensional Conservation Laws: Overview, Problems, and Perspective
Some of recent important developments are overviewed, several longstanding
open problems are discussed, and a perspective is presented for the
mathematical theory of multidimensional conservation laws. Some basic features
and phenomena of multidimensional hyperbolic conservation laws are revealed,
and some samples of multidimensional systems/models and related important
problems are presented and analyzed with emphasis on the prototypes that have
been solved or may be expected to be solved rigorously at least for some cases.
In particular, multidimensional steady supersonic problems and transonic
problems, shock reflection-diffraction problems, and related effective
nonlinear approaches are analyzed. A theory of divergence-measure vector fields
and related analytical frameworks for the analysis of entropy solutions are
discussed.Comment: 43 pages, 3 figure
Approximations of Shape Metrics and Application to Shape Warping and Empirical Shape Statistics
International audienceThis chapter proposes a framework for dealing with two problems related to the analysis of shapes: the definition of the relevant set of shapes and that of defining a metric on it. Following a recent research monograph by Delfour and ZolĂ©sio [8], we consider the characteristic functions of the subsets of â2 and their distance functions. The L 2 norm of the difference of characteristic functions and the Lâ and the W 1,2 norms of the difference of distance functions define interesting topologies, in particular that induced by the well-known Hausdorff distance. Because of practical considerations arising from the fact that we deal with image shapes defined on finite grids of pixels, we restrict our attention to subsets of â2 of positive reach in the sense of Federer [12], with smooth boundaries of bounded curvature. For this particular set of shapes we show that the three previous topologies are equivalent. The next problem we consider is that of warping a shape onto another by infinitesimal gradient descent, minimizing the corresponding distance. Because the distance function involves an inf, it is not differentiable with respect to the shape. We propose a family of smooth approximations of the distance function which are continuous with respect to the Hausdorff topology, and hence with respect to the other two topologies. We compute the corresponding GĂąteaux derivatives. They define deformation flows that can be used to warp a shape onto another by solving an initial value problem. We show several examples of this warping and prove properties of our approximations that relate to the existence of local minima. We then use this tool to produce computational de.nitions of the empirical mean and covariance of a set of shape examples. They yield an analog of the notion of principal modes of variation. We illustrate them on a variety of examples
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